MMsINC Database Search


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MMsINC code: MMs02732108

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

O(C)c1ccc(cc1)-c1nc2n(C=CC=C2)c1\N=C\c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H16N4O3/c1-28-18-11-7-16(8-12-18)20-21(24-13-3-2-4-19(24)23-20)22-14-15-5-9-17(10-6-15)25(26)27/h2-14H,1H3/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.629 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -6.08751	SlogP: 4.715	Reactive groups: 0

Topological Properties
Globularity: 0.0974264	Sterimol/B1: 2.40231	Sterimol/B2: 3.03114	Sterimol/B3: 4.47937
Sterimol/B4: 10.9596	Sterimol/L: 15.9769

Surface and Volume Properties
Accessible surface: 642.901	Positive charged surface: 343.745	Negative charged surface: 299.155	Volume: 344.625
Hydrophobic surface: 530.754	Hydrophilic surface: 112.147

Pharmacophoric Properties
Hydrogen bond donors: 0	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.