MMsINC Database Search


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MMsINC code: MMs00293071

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C(\N=C(/Nc1nc(c2cc(ccc2n1)C)C)\N)c1ccccc1

InChI:

InChI=1/C18H17N5O/c1-11-8-9-15-14(10-11)12(2)20-18(21-15)23-17(19)22-16(24)13-6-4-3-5-7-13/h3-10H,1-2H3,(H3,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6764 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -5.92275	SlogP: 2.81364	Reactive groups: 0

Topological Properties
Globularity: 0.0133323	Sterimol/B1: 2.38874	Sterimol/B2: 2.52661	Sterimol/B3: 2.79
Sterimol/B4: 8.9816	Sterimol/L: 14.4628

Surface and Volume Properties
Accessible surface: 555.576	Positive charged surface: 336.913	Negative charged surface: 213.41	Volume: 305.25
Hydrophobic surface: 401.458	Hydrophilic surface: 154.118

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.