MMsINC Database Search


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MMsINC code: MMs01491431

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)c(ccc2)CC)c1ccc(N)cc1

InChI:

InChI=1/C18H18N4O/c1-2-12-4-3-5-16-14(10-20-17(12)16)11-21-22-18(23)13-6-8-15(19)9-7-13/h3-11,20H,2,19H2,1H3,(H,22,23)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4365 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.22462	SlogP: 3.07637	Reactive groups: 0

Topological Properties
Globularity: 0.00953425	Sterimol/B1: 2.08506	Sterimol/B2: 3.50125	Sterimol/B3: 4.82457
Sterimol/B4: 4.82777	Sterimol/L: 19.5552

Surface and Volume Properties
Accessible surface: 578.07	Positive charged surface: 348.621	Negative charged surface: 223.891	Volume: 304.75
Hydrophobic surface: 381.704	Hydrophilic surface: 196.366

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.