MMsINC Database Search


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MMsINC code: MMs03900727

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C1N=C2N(c3c1cccc3)C(N=C(N2)N)c1ccc(cc1)CC

InChI:

InChI=1/C18H17N5O/c1-2-11-7-9-12(10-8-11)15-20-17(19)22-18-21-16(24)13-5-3-4-6-14(13)23(15)18/h3-10,15H,2H2,1H3,(H3,19,20,21,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8946 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -5.14258	SlogP: 2.27737	Reactive groups: 0

Topological Properties
Globularity: 0.146068	Sterimol/B1: 3.37569	Sterimol/B2: 3.74217	Sterimol/B3: 4.41722
Sterimol/B4: 8.32578	Sterimol/L: 13.9793

Surface and Volume Properties
Accessible surface: 542.148	Positive charged surface: 331.286	Negative charged surface: 210.862	Volume: 303.5
Hydrophobic surface: 340.701	Hydrophilic surface: 201.447

Pharmacophoric Properties
Hydrogen bond donors: 2	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.