MMsINC Database Search


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MMsINC code: MMs03493100

Type: Neutral
Formula: C₉H₁₂N₅+

SMILES:

[NH2+]=C(Nc1[nH]c2cc(ccc2n1)C)N

InChI:

InChI=1/C9H11N5/c1-5-2-3-6-7(4-5)13-9(12-6)14-8(10)11/h2-4H,1H3,(H5,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-48.7349 kcal/mol

Physical Properties
Molecular Weight: 190.23 g/mol	logS: -3.20591	SlogP: -0.64298	Reactive groups: 0

Topological Properties
Globularity: 0.0223339	Sterimol/B1: 2.51679	Sterimol/B2: 2.5233	Sterimol/B3: 2.74943
Sterimol/B4: 5.54614	Sterimol/L: 13.4763

Surface and Volume Properties
Accessible surface: 402.858	Positive charged surface: 280.698	Negative charged surface: 122.16	Volume: 184.5
Hydrophobic surface: 200.589	Hydrophilic surface: 202.269

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.