MMsINC Database Search


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MMsINC code: MMs03266361

Type: Neutral
Formula: C₇H₁₃N₃

SMILES:

[nH]1cncc1C(C(N)C)C

InChI:

InChI=1/C7H13N3/c1-5(6(2)8)7-3-9-4-10-7/h3-6H,8H2,1-2H3,(H,9,10)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.085 kcal/mol

Physical Properties
Molecular Weight: 139.202 g/mol	logS: -0.39739	SlogP: 0.8604	Reactive groups: 0

Topological Properties
Globularity: 0.200544	Sterimol/B1: 2.2404	Sterimol/B2: 3.2011	Sterimol/B3: 3.23498
Sterimol/B4: 5.7552	Sterimol/L: 10.641

Surface and Volume Properties
Accessible surface: 331.632	Positive charged surface: 257.596	Negative charged surface: 74.036	Volume: 149.125
Hydrophobic surface: 200.043	Hydrophilic surface: 131.589

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

MMs03266362
PUBCHEM-ZINC05425110