MMsINC Database Search


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MMsINC code: MMs01583612

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C1N=C(NC(=C1)C)N\N=C\c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C18H19N5O/c1-12-9-17(24)21-18(20-12)22-19-11-15-10-13(2)23(14(15)3)16-7-5-4-6-8-16/h4-11H,1-3H3,(H2,20,21,22,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.573 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.60899	SlogP: 2.40724	Reactive groups: 0

Topological Properties
Globularity: 0.0280033	Sterimol/B1: 3.38176	Sterimol/B2: 3.45563	Sterimol/B3: 4.77648
Sterimol/B4: 5.30779	Sterimol/L: 17.2929

Surface and Volume Properties
Accessible surface: 588.015	Positive charged surface: 357.873	Negative charged surface: 230.142	Volume: 317.5
Hydrophobic surface: 448.732	Hydrophilic surface: 139.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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.