MMsINC Database Search


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MMsINC code: MMs02679796

Type: Neutral
Formula: C₁₈H₁₇N₇O

SMILES:

O=C(Nc1ccccc1C)Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C18H17N7O/c1-11-5-3-4-6-14(11)21-17(26)10-25-23-18(22-24-25)13-7-8-15-16(9-13)20-12(2)19-15/h3-9H,10H2,1-2H3,(H,19,20)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3826 kcal/mol

Physical Properties
Molecular Weight: 347.382 g/mol	logS: -4.48402	SlogP: 2.73834	Reactive groups: 0

Topological Properties
Globularity: 0.0495326	Sterimol/B1: 2.72621	Sterimol/B2: 3.29098	Sterimol/B3: 5.3414
Sterimol/B4: 6.39266	Sterimol/L: 19.9176

Surface and Volume Properties
Accessible surface: 626.915	Positive charged surface: 368.673	Negative charged surface: 258.242	Volume: 325
Hydrophobic surface: 486.682	Hydrophilic surface: 140.233

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.