MMsINC Database Search


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MMsINC code: MMs02323624

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

OC(=O)C(N)Cc1c2cc(N)ccc2[nH]c1

InChI:

InChI=1/C11H13N3O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,12-13H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.886 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -1.11789	SlogP: 0.70447	Reactive groups: 0

Topological Properties
Globularity: 0.0502011	Sterimol/B1: 2.97163	Sterimol/B2: 3.07019	Sterimol/B3: 4.3991
Sterimol/B4: 4.9013	Sterimol/L: 13.0234

Surface and Volume Properties
Accessible surface: 418.438	Positive charged surface: 263.377	Negative charged surface: 152.293	Volume: 203.25
Hydrophobic surface: 179.423	Hydrophilic surface: 239.015

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 3	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.