MMsINC Database Search


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MMsINC code: MMs03636975

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(N\N=C(\C)/c1cccnc1)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C18H19N5O/c1-4-23-13(3)20-16-10-14(7-8-17(16)23)18(24)22-21-12(2)15-6-5-9-19-11-15/h5-11H,4H2,1-3H3,(H,22,24)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.228 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.21938	SlogP: 3.18002	Reactive groups: 0

Topological Properties
Globularity: 0.0230655	Sterimol/B1: 2.27546	Sterimol/B2: 3.41413	Sterimol/B3: 3.43401
Sterimol/B4: 7.13173	Sterimol/L: 16.3208

Surface and Volume Properties
Accessible surface: 576.376	Positive charged surface: 364.736	Negative charged surface: 211.64	Volume: 316.125
Hydrophobic surface: 455.792	Hydrophilic surface: 120.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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.