MMsINC Database Search


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MMsINC code: MMs00130332

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C(Nc1ccc(cc1C)C)Cn1nc(nn1)-c1ccc(N)cc1

InChI:

InChI=1/C17H18N6O/c1-11-3-8-15(12(2)9-11)19-16(24)10-23-21-17(20-22-23)13-4-6-14(18)7-5-13/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)=89.3925 kcal/mol

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

Topological Properties
Globularity: 0.0373519	Sterimol/B1: 2.41605	Sterimol/B2: 3.3185	Sterimol/B3: 4.11915
Sterimol/B4: 7.34107	Sterimol/L: 18.709

Surface and Volume Properties
Accessible surface: 610.236	Positive charged surface: 361.633	Negative charged surface: 248.603	Volume: 307.5
Hydrophobic surface: 450.737	Hydrophilic surface: 159.499

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.