MMsINC Database Search


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MMsINC code: MMs00130335

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C(Nc1c(cccc1C)C)Cn1nc(nn1)-c1ccc(N)cc1

InChI:

InChI=1/C17H18N6O/c1-11-4-3-5-12(2)16(11)19-15(24)10-23-21-17(20-22-23)13-6-8-14(18)9-7-13/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)=100.549 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -3.95338	SlogP: 2.44424	Reactive groups: 0

Topological Properties
Globularity: 0.0902739	Sterimol/B1: 2.30694	Sterimol/B2: 3.68587	Sterimol/B3: 4.94706
Sterimol/B4: 7.09968	Sterimol/L: 17.2199

Surface and Volume Properties
Accessible surface: 581.841	Positive charged surface: 349.14	Negative charged surface: 232.702	Volume: 308.25
Hydrophobic surface: 431.385	Hydrophilic surface: 150.456

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.