MMsINC Database Search


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MMsINC code: MMs01041270

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C1NC(=NC(C1)Cc1ccccc1)N

InChI:

InChI=1/C11H13N3O/c12-11-13-9(7-10(15)14-11)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H3,12,13,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.49286 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -2.05253	SlogP: 0.43227	Reactive groups: 0

Topological Properties
Globularity: 0.0997324	Sterimol/B1: 2.60461	Sterimol/B2: 3.86108	Sterimol/B3: 3.86751
Sterimol/B4: 4.68113	Sterimol/L: 12.3146

Surface and Volume Properties
Accessible surface: 414.903	Positive charged surface: 265.674	Negative charged surface: 149.229	Volume: 197.625
Hydrophobic surface: 260.797	Hydrophilic surface: 154.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.