MMsINC Database Search


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MMsINC code: MMs00130355

Type: Neutral
Formula: C₁₇H₁₈N₆O

SMILES:

O=C(N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)C

InChI:

InChI=1/C17H18N6O/c1-13(24)21-7-9-22(10-8-21)16-15-11-20-23(17(15)19-12-18-16)14-5-3-2-4-6-14/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.151 kcal/mol

Physical Properties
Molecular Weight: 322.372 g/mol	logS: -3.51428	SlogP: 1.484	Reactive groups: 0

Topological Properties
Globularity: 0.0453441	Sterimol/B1: 2.35632	Sterimol/B2: 2.51654	Sterimol/B3: 4.76075
Sterimol/B4: 6.55733	Sterimol/L: 17.9999

Surface and Volume Properties
Accessible surface: 557.553	Positive charged surface: 386.041	Negative charged surface: 167.498	Volume: 303.125
Hydrophobic surface: 445.651	Hydrophilic surface: 111.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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.