MMsINC Database Search


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MMsINC code: MMs00180299

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1n(C)c(nc1)NCc1ccc(cc1)C#N

InChI:

InChI=1/C18H15N5O2/c1-22-17(15-3-2-4-16(9-15)23(24)25)12-21-18(22)20-11-14-7-5-13(10-19)6-8-14/h2-9,12H,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9571 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -5.58555	SlogP: 4.10468	Reactive groups: 0

Topological Properties
Globularity: 0.0360464	Sterimol/B1: 3.35448	Sterimol/B2: 3.88199	Sterimol/B3: 4.03329
Sterimol/B4: 5.87558	Sterimol/L: 19.127

Surface and Volume Properties
Accessible surface: 587.106	Positive charged surface: 322.466	Negative charged surface: 264.639	Volume: 310.625
Hydrophobic surface: 389.426	Hydrophilic surface: 197.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.