MMsINC Database Search


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MMsINC code: MMs03411229

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C1N(c2ccc(nc2N(c2ncccc12)CC)-c1[nH]ccc1)C

InChI:

InChI=1/C18H17N5O/c1-3-23-16-12(6-4-11-20-16)18(24)22(2)15-9-8-14(21-17(15)23)13-7-5-10-19-13/h4-11,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.604 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -2.5953	SlogP: 3.2197	Reactive groups: 0

Topological Properties
Globularity: 0.211654	Sterimol/B1: 2.50459	Sterimol/B2: 4.98243	Sterimol/B3: 5.76634
Sterimol/B4: 7.18362	Sterimol/L: 14.4668

Surface and Volume Properties
Accessible surface: 544.159	Positive charged surface: 351.202	Negative charged surface: 192.957	Volume: 306.375
Hydrophobic surface: 412.697	Hydrophilic surface: 131.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.