MMsINC Database Search


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MMsINC code: MMs00497180

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O1c2[nH]nc(c2C(C(C#N)=C1N)c1c2c([nH]c1)cccc2)CCC

InChI:

InChI=1/C18H17N5O/c1-2-5-14-16-15(11(8-19)17(20)24-18(16)23-22-14)12-9-21-13-7-4-3-6-10(12)13/h3-4,6-7,9,15,21H,2,5,20H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5551 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -4.35503	SlogP: 3.06165	Reactive groups: 0

Topological Properties
Globularity: 0.255651	Sterimol/B1: 2.1393	Sterimol/B2: 4.26198	Sterimol/B3: 4.53054
Sterimol/B4: 8.50622	Sterimol/L: 13.0997

Surface and Volume Properties
Accessible surface: 532.847	Positive charged surface: 319.148	Negative charged surface: 212.11	Volume: 300.125
Hydrophobic surface: 295.743	Hydrophilic surface: 237.104

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.