MMsINC Database Search


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MMsINC code: MMs02635286

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)Cn1nccc1C

InChI:

InChI=1/C15H18N4O/c1-11-4-6-14(7-5-11)13(3)17-18-15(20)10-19-12(2)8-9-16-19/h4-9H,10H2,1-3H3,(H,18,20)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4901 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -2.98811	SlogP: 2.30674	Reactive groups: 0

Topological Properties
Globularity: 0.0492413	Sterimol/B1: 2.59586	Sterimol/B2: 3.80685	Sterimol/B3: 3.8778
Sterimol/B4: 6.16432	Sterimol/L: 16.8733

Surface and Volume Properties
Accessible surface: 550.179	Positive charged surface: 345.809	Negative charged surface: 204.369	Volume: 275.125
Hydrophobic surface: 474.697	Hydrophilic surface: 75.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.