MMsINC Database Search


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MMsINC code: MMs02904402

Type: Neutral
Formula: C₁₁H₁₃N₃

SMILES:

n1c2c(ccc1)c(N)c(NC)c(c2)C

InChI:

InChI=1/C11H13N3/c1-7-6-9-8(4-3-5-14-9)10(12)11(7)13-2/h3-6,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.308 kcal/mol

Physical Properties
Molecular Weight: 187.246 g/mol	logS: -1.65123	SlogP: 2.16712	Reactive groups: 0

Topological Properties
Globularity: 0.054487	Sterimol/B1: 2.24079	Sterimol/B2: 2.46256	Sterimol/B3: 3.21562
Sterimol/B4: 6.37903	Sterimol/L: 11.5421

Surface and Volume Properties
Accessible surface: 382.646	Positive charged surface: 279.022	Negative charged surface: 98.5893	Volume: 189.875
Hydrophobic surface: 304.145	Hydrophilic surface: 78.501

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.