MMsINC Database Search


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MMsINC code: MMs03447173

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C1N(NC(=C)C1\C=N\Cc1ccccc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H19N5O/c1-12-9-13(2)21-18(20-12)23-17(24)16(14(3)22-23)11-19-10-15-7-5-4-6-8-15/h4-9,11,16,22H,3,10H2,1-2H3/b19-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1994 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.67197	SlogP: 2.61194	Reactive groups: 1

Topological Properties
Globularity: 0.0384761	Sterimol/B1: 2.01617	Sterimol/B2: 2.76593	Sterimol/B3: 3.80599
Sterimol/B4: 9.78645	Sterimol/L: 17.3331

Surface and Volume Properties
Accessible surface: 622.104	Positive charged surface: 387.304	Negative charged surface: 234.8	Volume: 317.25
Hydrophobic surface: 495.032	Hydrophilic surface: 127.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.