MMsINC Database Search


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MMsINC code: MMs00839036

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

N1C2(N=C(N=C1N)Nc1cc(ccc1)C)CCCC2

InChI:

InChI=1/C14H19N5/c1-10-5-4-6-11(9-10)16-13-17-12(15)18-14(19-13)7-2-3-8-14/h4-6,9H,2-3,7-8H2,1H3,(H4,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.4831 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -3.58689	SlogP: 1.95112	Reactive groups: 0

Topological Properties
Globularity: 0.0695101	Sterimol/B1: 2.59914	Sterimol/B2: 2.97351	Sterimol/B3: 3.95277
Sterimol/B4: 5.97907	Sterimol/L: 15.3386

Surface and Volume Properties
Accessible surface: 507.658	Positive charged surface: 363.553	Negative charged surface: 144.105	Volume: 259.5
Hydrophobic surface: 384.996	Hydrophilic surface: 122.662

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.