MMsINC Database Search


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MMsINC code: MMs00362635

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N(\N=C\c1cccnc1)C)C

InChI:

InChI=1/C18H17N5O/c1-13-10-17(23(2)20-12-14-6-5-9-19-11-14)22-18(21-13)15-7-3-4-8-16(15)24/h3-12,24H,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0644 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -3.67557	SlogP: 3.02292	Reactive groups: 0

Topological Properties
Globularity: 0.00490407	Sterimol/B1: 1.969	Sterimol/B2: 2.08409	Sterimol/B3: 2.59642
Sterimol/B4: 8.52736	Sterimol/L: 18.3517

Surface and Volume Properties
Accessible surface: 589.454	Positive charged surface: 401.627	Negative charged surface: 182.236	Volume: 310.875
Hydrophobic surface: 494.523	Hydrophilic surface: 94.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.