MMsINC Database Search


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MMsINC code: MMs03500327

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(N\N=C\c1n(ccc1)C)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C18H19N5O/c1-12-6-7-14(9-13(12)2)16-10-17(21-20-16)18(24)22-19-11-15-5-4-8-23(15)3/h4-11H,1-3H3,(H,20,21)(H,22,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0498 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.96028	SlogP: 3.15514	Reactive groups: 0

Topological Properties
Globularity: 0.00341809	Sterimol/B1: 2.19581	Sterimol/B2: 2.55961	Sterimol/B3: 3.32301
Sterimol/B4: 5.00062	Sterimol/L: 20.723

Surface and Volume Properties
Accessible surface: 624.436	Positive charged surface: 375.736	Negative charged surface: 248.7	Volume: 319.625
Hydrophobic surface: 451.809	Hydrophilic surface: 172.627

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

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.