MMsINC Database Search


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MMsINC code: MMs01009755

Type: Tautomer
Formula: C₁₉H₁₆N₄

SMILES:

n12c3c(nc1N=C(C=C2NCC=C)c1ccccc1)cccc3

InChI:

InChI=1/C19H16N4/c1-2-12-20-18-13-16(14-8-4-3-5-9-14)22-19-21-15-10-6-7-11-17(15)23(18)19/h2-11,13,20H,1,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7431 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -5.56321	SlogP: 3.7447	Reactive groups: 0

Topological Properties
Globularity: 0.0119993	Sterimol/B1: 2.26007	Sterimol/B2: 2.26711	Sterimol/B3: 3.1717
Sterimol/B4: 10.757	Sterimol/L: 15.6997

Surface and Volume Properties
Accessible surface: 554.282	Positive charged surface: 298.277	Negative charged surface: 256.005	Volume: 300.375
Hydrophobic surface: 434.777	Hydrophilic surface: 119.505

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01009754
CHEMDIV-ZINC06747166