MMsINC Database Search


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MMsINC code: MMs01008949

Type: Ionized
Formula: C₁₉H₁₇N₄O₂-

SMILES:

O=C([O-])C1CCN(CC1)c1nc2ncccc2nc1-c1ccccc1

InChI:

InChI=1/C19H18N4O2/c24-19(25)14-8-11-23(12-9-14)18-16(13-5-2-1-3-6-13)21-15-7-4-10-20-17(15)22-18/h1-7,10,14H,8-9,11-12H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.102 kcal/mol

Physical Properties
Molecular Weight: 333.371 g/mol	logS: -4.33456	SlogP: 1.6581	Reactive groups: 0

Topological Properties
Globularity: 0.0955353	Sterimol/B1: 2.41004	Sterimol/B2: 3.09889	Sterimol/B3: 4.29778
Sterimol/B4: 8.63169	Sterimol/L: 15.239

Surface and Volume Properties
Accessible surface: 555.791	Positive charged surface: 352.147	Negative charged surface: 202.83	Volume: 315
Hydrophobic surface: 405.525	Hydrophilic surface: 150.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01008948
CHEMDIV-ZINC06745535