MMsINC Database Search


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MMsINC code: MMs00424786

Type: Neutral
Formula: C₁₁H₁₅N₃

SMILES:

[nH]1c2c(nc1CCCNC)cccc2

InChI:

InChI=1/C11H15N3/c1-12-8-4-7-11-13-9-5-2-3-6-10(9)14-11/h2-3,5-6,12H,4,7-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5311 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -1.64014	SlogP: 1.71487	Reactive groups: 0

Topological Properties
Globularity: 0.0303306	Sterimol/B1: 2.24166	Sterimol/B2: 3.70987	Sterimol/B3: 3.74211
Sterimol/B4: 3.99244	Sterimol/L: 15.0831

Surface and Volume Properties
Accessible surface: 438.702	Positive charged surface: 329.907	Negative charged surface: 108.795	Volume: 202.625
Hydrophobic surface: 367.508	Hydrophilic surface: 71.194

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

MMs00424788
ASINEX-ZINC04992656