MMsINC Database Search


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MMsINC code: MMs02678875

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C(Nc1cc(ccc1C)C)Cn1nc(nn1)-c1ccc(N)cc1

InChI:

InChI=1/C17H18N6O/c1-11-3-4-12(2)15(9-11)19-16(24)10-23-21-17(20-22-23)13-5-7-14(18)8-6-13/h3-9H,10,18H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3383 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -4.26683	SlogP: 2.44424	Reactive groups: 0

Topological Properties
Globularity: 0.0723798	Sterimol/B1: 1.969	Sterimol/B2: 4.14949	Sterimol/B3: 4.312
Sterimol/B4: 7.61492	Sterimol/L: 17.7409

Surface and Volume Properties
Accessible surface: 602.328	Positive charged surface: 362.04	Negative charged surface: 240.287	Volume: 308
Hydrophobic surface: 448.866	Hydrophilic surface: 153.462

Pharmacophoric Properties
Hydrogen bond donors: 2	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.