MMsINC Database Search


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MMsINC code: MMs00541778

Type: Neutral
Formula: C₁₀H₁₅N₃O₃

SMILES:

OC(CNc1cc(N)c(cc1[N+](=O)[O-])C)C

InChI:

InChI=1/C10H15N3O3/c1-6-3-10(13(15)16)9(4-8(6)11)12-5-7(2)14/h3-4,7,12,14H,5,11H2,1-2H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2328 kcal/mol

Physical Properties
Molecular Weight: 225.248 g/mol	logS: -1.97759	SlogP: 1.27812	Reactive groups: 0

Topological Properties
Globularity: 0.0397398	Sterimol/B1: 2.74093	Sterimol/B2: 3.24334	Sterimol/B3: 4.12139
Sterimol/B4: 5.93738	Sterimol/L: 13.4704

Surface and Volume Properties
Accessible surface: 439.185	Positive charged surface: 264.092	Negative charged surface: 175.093	Volume: 209.25
Hydrophobic surface: 238.251	Hydrophilic surface: 200.934

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.