MMsINC Database Search


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MMsINC code: MMs02682847

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N\N=C\c1[nH]ccc1)c1c2[nH]c3CCCCc3c2ccc1

InChI:

InChI=1/C18H18N4O/c23-18(22-20-11-12-5-4-10-19-12)15-8-3-7-14-13-6-1-2-9-16(13)21-17(14)15/h3-5,7-8,10-11,19,21H,1-2,6,9H2,(H,22,23)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.737 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.513	SlogP: 3.13864	Reactive groups: 0

Topological Properties
Globularity: 0.00841048	Sterimol/B1: 2.56197	Sterimol/B2: 2.90423	Sterimol/B3: 3.00385
Sterimol/B4: 7.6409	Sterimol/L: 19.0347

Surface and Volume Properties
Accessible surface: 572.376	Positive charged surface: 369.715	Negative charged surface: 196.276	Volume: 299.75
Hydrophobic surface: 426.452	Hydrophilic surface: 145.924

Pharmacophoric Properties
Hydrogen bond donors: 3	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.