MMsINC Database Search


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MMsINC code: MMs00091738

Type: Neutral
Formula: C₁₄H₁₉N₅

SMILES:

N1C2(N=C(N=C1N)Nc1ccc(cc1)C)CCCC2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.4419 kcal/mol

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

Topological Properties
Globularity: 0.0645876	Sterimol/B1: 3.19495	Sterimol/B2: 3.70445	Sterimol/B3: 4.27732
Sterimol/B4: 4.67979	Sterimol/L: 15.5167

Surface and Volume Properties
Accessible surface: 503.778	Positive charged surface: 361.606	Negative charged surface: 142.173	Volume: 256.75
Hydrophobic surface: 381.047	Hydrophilic surface: 122.731

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.