MMsINC Database Search


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MMsINC code: MMs00115033

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=C1NNC(C1NC(=O)C)c1ccccc1

InChI:

InChI=1/C11H13N3O2/c1-7(15)12-10-9(13-14-11(10)16)8-5-3-2-4-6-8/h2-6,9-10,13H,1H3,(H,12,15)(H,14,16)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1782 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -1.55707	SlogP: -0.0377	Reactive groups: 0

Topological Properties
Globularity: 0.273506	Sterimol/B1: 2.26326	Sterimol/B2: 3.6177	Sterimol/B3: 3.84253
Sterimol/B4: 7.46925	Sterimol/L: 11.3092

Surface and Volume Properties
Accessible surface: 416.02	Positive charged surface: 242.191	Negative charged surface: 173.829	Volume: 204.875
Hydrophobic surface: 274.683	Hydrophilic surface: 141.337

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.