MMsINC Database Search


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MMsINC code: MMs01731813

Type: Neutral
Formula: C₁₄H₁₅N₅O₃

SMILES:

O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)Cn1nc(cc1C)C

InChI:

InChI=1/C14H15N5O3/c1-10-6-11(2)18(17-10)9-14(20)16-15-8-12-4-3-5-13(7-12)19(21)22/h3-8H,9H2,1-2H3,(H,16,20)/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8186 kcal/mol

Physical Properties
Molecular Weight: 301.306 g/mol	logS: -3.31165	SlogP: 1.82484	Reactive groups: 0

Topological Properties
Globularity: 0.0539805	Sterimol/B1: 2.38878	Sterimol/B2: 2.39848	Sterimol/B3: 5.04426
Sterimol/B4: 5.8325	Sterimol/L: 18.7068

Surface and Volume Properties
Accessible surface: 565.88	Positive charged surface: 310.68	Negative charged surface: 255.201	Volume: 276.75
Hydrophobic surface: 388.178	Hydrophilic surface: 177.702

Pharmacophoric Properties
Hydrogen bond donors: 1	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.