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MMsINC code: MMs02046123

Type: Neutral
Formula: C₁₇H₂₁N₆+

SMILES:

[NH+]1(CCN(CC1)c1ncnc2n(ncc12)-c1ccc(cc1)C)C

InChI:

InChI=1/C17H20N6/c1-13-3-5-14(6-4-13)23-17-15(11-20-23)16(18-12-19-17)22-9-7-21(2)8-10-22/h3-6,11-12H,7-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.291 kcal/mol

Physical Properties
Molecular Weight: 309.397 g/mol	logS: -3.78776	SlogP: 0.45862	Reactive groups: 0

Topological Properties
Globularity: 0.0258588	Sterimol/B1: 2.97253	Sterimol/B2: 3.62372	Sterimol/B3: 3.91111
Sterimol/B4: 5.70279	Sterimol/L: 18.2508

Surface and Volume Properties
Accessible surface: 561.076	Positive charged surface: 437.681	Negative charged surface: 118.413	Volume: 309
Hydrophobic surface: 444.986	Hydrophilic surface: 116.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs02046124
IFLAB-ZINC04355011